Compound Detail
CHEMBL320217
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C#CCN(c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)c2nnn[nH]2)C(=O)O)cc1)[C@H]1CCc2cc3nc(C)nc(O)c3cc21
Basic Information
| ChEMBL ID | CHEMBL320217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRHTTZIPPWKMML-USZFVNFHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
655.7
MW (Da)
1.97
ALogP
11
HBA
6
HBD
236.5
PSA (Ų)
0.11
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | Ki | 9.77 | 9.77 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 0.17 | nM | 9.77 | Tested for inhibitory activity against thymidylate synthase of L1210 cells | 11714600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11714600 | 10.1016/s0960-894x(01)00612-6 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine